2-(1,3-benzothiazol-2-ylamino)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

C31H35F2N5O3S — CID 139463596

About 2-(1,3-benzothiazol-2-ylamino)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

2-(1,3-benzothiazol-2-ylamino)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 139463596) has the molecular formula C31H35F2N5O3S and a molecular weight of 595.72 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylamino)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• PubChem CID: 139463596
• Molecular Formula: C31H35F2N5O3S
• Molecular Weight: 595.72 g/mol
• Exact Mass: 595.24
• IUPAC Name: 2-(1,3-benzothiazol-2-ylamino)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• SMILES: O=C(O)C(CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1cc(F)cc(F)c1)Nc1nc2ccccc2s1
• InChI: InChI=1S/C31H35F2N5O3S/c32-22-18-23(33)20-25(19-22)41-17-16-38(14-4-3-7-24-11-10-21-6-5-13-34-29(21)35-24)15-12-27(30(39)40)37-31-36-26-8-1-2-9-28(26)42-31/h1-2,8-11,18-20,27H,3-7,12-17H2,(H,34,35)(H,36,37)(H,39,40)
• InChIKey: RTMSHXQPAVRETH-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 99.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.72
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 139463596) is 2-(1,3-benzothiazol-2-ylamino)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is O=C(O)C(CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1cc(F)cc(F)c1)Nc1nc2ccccc2s1.

What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

The InChIKey is RTMSHXQPAVRETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N5O3S/c32-22-18-23(33)20-25(19-22)41-17-16-38(14-4-3-7-24-11-10-21-6-5-13-34-29(21)35-24)15-12-27(30(39)40)37-31-36-26-8-1-2-9-28(26)42-31/h1-2,8-11,18-20,27H,3-7,12-17H2,(H,34,35)(H,36,37)(H,39,40).

What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

2-(1,3-benzothiazol-2-ylamino)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 595.72 g/mol, XLogP of 5.99, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-ylamino)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 139463596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).